相关论文: On The Inclusion of One Double Within CIS and TD-D…

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…

Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number…

This article proposes a formalism which unifies Hamiltonian simulation techniques from different fields. This formalism leads to a competitive method to construct the Hamiltonian simulation with a comprehensible, simple-to-implement circuit…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…

We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

A novel dynamic hybrid beamforming architecture is proposed to achieve the spatial multiplexing-power consumption tradeoff for near-field multiple-input multiple-output (MIMO) networks, where each radio frequency (RF) chain is connected to…

Trotter and linear-combination-of-unitary (LCU) are two popular Hamiltonian simulation methods. We propose Hamiltonian simulation algorithms using LCU to compensate Trotter error, which enjoy both of their advantages. By adding few gates…

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…

We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…

We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…

The aim of this paper is to develop hybrid non-orthogonal multiple access (NOMA) assisted downlink transmission. First, for the single-input single-output (SISO) scenario, i.e., each node is equipped with a single antenna, a novel hybrid…

The hopping matrix element $t$ quantifies the quantum-mechanical coupling between frontier orbitals on a pair of nearby molecules. Convenient and generally applicable methods to determine $t$ from DFT calculations are lacking; $t$ can be…

In fault-tolerant quantum computing, the cost of calculating Hamiltonian eigenvalues using the quantum phase estimation algorithm is proportional to the constant scaling the Hamiltonian matrix block-encoded in a unitary circuit. We present…

Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

Downfolding coupled cluster (CC) techniques have recently been introduced into quantum chemistry as a tool for the dimensionality reduction of the many-body quantum problem. As opposed to earlier formulations in physics and chemistry based…